ACCESSION: MSBNK-LCSB-LU087002
RECORD_TITLE: Pantothenate; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 870
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4270
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4268
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pantothenate
CH$NAME: Pantothenic acid
CH$NAME: 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H17NO5
CH$EXACT_MASS: 219.1107
CH$SMILES: CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O
CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
CH$LINK: CAS
79-83-4
CH$LINK: CHEBI
46905
CH$LINK: KEGG
D07413
CH$LINK: PUBCHEM
CID:6613
CH$LINK: INCHIKEY
GHOKWGTUZJEAQD-ZETCQYMHSA-N
CH$LINK: CHEMSPIDER
6361
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.134 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 220.1179
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8004039.875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0006-9530000000-c35094187f04914f3c70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.47
59.0491 C3H7O+ 1 59.0491 -0.01
67.0542 C5H7+ 1 67.0542 -0.34
69.0698 C5H9+ 1 69.0699 -0.88
70.0287 C3H4NO+ 1 70.0287 -0.53
72.0444 C3H6NO+ 1 72.0444 -0.37
73.0283 C3H5O2+ 1 73.0284 -1.69
83.0492 C5H7O+ 1 83.0491 0.42
85.0648 C5H9O+ 1 85.0648 -0.13
86.0964 C5H12N+ 1 86.0964 -0.52
87.0805 C5H11O+ 1 87.0804 0.37
90.055 C3H8NO2+ 1 90.055 0.28
95.0491 C6H7O+ 1 95.0491 -0.02
98.0237 C4H4NO2+ 1 98.0237 0.5
100.0393 C4H6NO2+ 1 100.0393 -0.13
103.0754 C5H11O2+ 1 103.0754 0.02
113.0597 C6H9O2+ 1 113.0597 -0.31
116.0342 C4H6NO3+ 1 116.0342 0.23
124.0757 C7H10NO+ 1 124.0757 0.43
130.0861 C6H12NO2+ 1 130.0863 -0.86
131.0705 C6H11O3+ 1 131.0703 1.54
142.0863 C7H12NO2+ 1 142.0863 0.38
156.1019 C8H14NO2+ 1 156.1019 -0.23
160.0968 C7H14NO3+ 1 160.0968 -0.4
166.0865 C9H12NO2+ 1 166.0863 1.2
172.097 C8H14NO3+ 1 172.0968 1.13
174.1124 C8H16NO3+ 1 174.1125 -0.34
184.0969 C9H14NO3+ 1 184.0968 0.33
189.9893 C9H2O5+ 1 189.9897 -2.06
190.9852 C8HNO5+ 1 190.9849 1.34
202.1075 C9H16NO4+ 1 202.1074 0.36
220.1181 C9H18NO5+ 1 220.1179 0.72
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
57.0699 14193.3 14
59.0491 18525.8 18
67.0542 7229.3 7
69.0698 32107.2 32
70.0287 6942.5 7
72.0444 77635.2 79
73.0283 10570.8 10
83.0492 5622.7 5
85.0648 49636 50
86.0964 10302 10
87.0805 27910.4 28
90.055 980686.6 999
95.0491 28858.5 29
98.0237 49348.6 50
100.0393 18888.4 19
103.0754 88383.1 90
113.0597 14585.4 14
116.0342 165841.1 168
124.0757 76694 78
130.0861 2152.2 2
131.0705 10264.4 10
142.0863 55456.4 56
156.1019 13995.1 14
160.0968 27587.4 28
166.0865 23915 24
172.097 4713.3 4
174.1124 31845.7 32
184.0969 246554.4 251
189.9893 3780.7 3
190.9852 2202.5 2
202.1075 317790.8 323
220.1181 248773.9 253
//
